4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile

C26H25N5O3 — CID 169489903

IUPAC4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1
InChIInChI=1S/C26H25N5O3/c27-16-19-6-8-20(9-7-19)21-3-1-4-22(15-21)24(32)29-13-10-26(34,11-14-29)17-30-18-28-31-12-2-5-23(31)25(30)33/h1-9,12,15,28,34H,10-11,13-14,17-18H2
InChIKeyZIKZKSONLFAGEY-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.65
Rot. Bonds4

About 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile

4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 169489903) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
PubChem CID169489903
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1
InChIInChI=1S/C26H25N5O3/c27-16-19-6-8-20(9-7-19)21-3-1-4-22(15-21)24(32)29-13-10-26(34,11-14-29)17-30-18-28-31-12-2-5-23(31)25(30)33/h1-9,12,15,28,34H,10-11,13-14,17-18H2
InChIKeyZIKZKSONLFAGEY-UHFFFAOYSA-N
XLogP2.65
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489896
3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489899
3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489892
3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489894
4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 169489922
3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489929
3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489935
3-[[4-hydroxy-1-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489932
3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489918
3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-phenyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489999
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 171357967

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile (CID 169489903) is 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1.
What is the InChIKey of 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is ZIKZKSONLFAGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-16-19-6-8-20(9-7-19)21-3-1-4-22(15-21)24(32)29-13-10-26(34,11-14-29)17-30-18-28-31-12-2-5-23(31)25(30)33/h1-9,12,15,28,34H,10-11,13-14,17-18H2.
What are the key properties of 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile?
4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 169489903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).